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https://github.com/cp2k/cp2k.git
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22d13e016e
Test the latest Intel oneAPI HPC Toolkit version with ssmp and psmp using the new ifx Fortran compiler. The existing Intel tests use still the old ifort compiler.
106 lines
3.6 KiB
Text
106 lines
3.6 KiB
Text
#
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# This file was created by generate_dockerfiles.py.
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_performance_cuda_P100 ../../
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#
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FROM nvidia/cuda:11.8.0-devel-ubuntu22.04
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# Setup CUDA environment.
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ENV CUDA_PATH /usr/local/cuda
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ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
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# Disable JIT cache as there seems to be an issue with file locking on overlayfs.
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# See also https://github.com/cp2k/cp2k/pull/2337
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ENV CUDA_CACHE_DISABLE 1
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# Install Ubuntu packages.
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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gfortran \
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mpich \
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libmpich-dev \
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&& rm -rf /var/lib/apt/lists/*
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# Install requirements for the toolchain.
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WORKDIR /opt/cp2k-toolchain
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COPY ./tools/toolchain/install_requirements*.sh ./
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RUN ./install_requirements.sh ubuntu
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# Install the toolchain.
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RUN mkdir scripts
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COPY ./tools/toolchain/scripts/VERSION \
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./tools/toolchain/scripts/parse_if.py \
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./tools/toolchain/scripts/tool_kit.sh \
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./tools/toolchain/scripts/common_vars.sh \
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./tools/toolchain/scripts/signal_trap.sh \
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./tools/toolchain/scripts/get_openblas_arch.sh \
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./scripts/
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COPY ./tools/toolchain/install_cp2k_toolchain.sh .
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RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--enable-cuda=yes \
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--gpu-ver=P100 \
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--with-dbcsr=no \
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--dry-run
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
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RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
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RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
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RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
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RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
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RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
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RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
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RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
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RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
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RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/
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RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/arch_base.tmpl \
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./tools/toolchain/scripts/generate_arch_files.sh \
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./scripts/
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RUN ./scripts/generate_arch_files.sh && rm -rf ./build
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# Install CP2K using local_cuda.psmp.
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WORKDIR /opt/cp2k
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COPY ./Makefile .
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COPY ./src ./src
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COPY ./exts ./exts
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COPY ./tools/build_utils ./tools/build_utils
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RUN /bin/bash -c " \
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mkdir -p arch && \
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ln -vs /opt/cp2k-toolchain/install/arch/local_cuda.psmp ./arch/"
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COPY ./data ./data
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COPY ./tests ./tests
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COPY ./tools/regtesting ./tools/regtesting
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# Run performance test for local_cuda.
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COPY ./benchmarks ./benchmarks
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COPY ./tools/docker/scripts/test_performance.sh \
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./tools/docker/scripts/plot_performance.py \
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./
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RUN ./test_performance.sh "local_cuda" 2>&1 | tee report.log
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# Output the report if the image is old and was therefore pulled from the build cache.
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CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
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ENTRYPOINT []
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#EOF
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